2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole

C15H12FNO2S — CID 6712941

IUPAC2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
InChIInChI=1S/C15H12FNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3
InChIKeyZRLSVQBGBBYEAZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.12
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole

2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole (PubChem CID 6712941) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole
PubChem CID6712941
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
InChIInChI=1S/C15H12FNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3
InChIKeyZRLSVQBGBBYEAZ-UHFFFAOYSA-N
XLogP4.12
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole (CID 6712941) is 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole is COc1ccc(-c2nc3cc(F)ccc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole?
The InChIKey is ZRLSVQBGBBYEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole?
2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole has a molecular weight of 289.33 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 6712941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).